2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]butanoic acid

C14H23NO5S — CID 58719976

IUPAC2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]butanoic acid
SMILESCCC(NS(=O)(=O)CC12CCC(CC1=O)C2(C)C)C(=O)O
InChIInChI=1S/C14H23NO5S/c1-4-10(12(17)18)15-21(19,20)8-14-6-5-9(7-11(14)16)13(14,2)3/h9-10,15H,4-8H2,1-3H3,(H,17,18)
InChIKeyXDIJCFNZYFHFRY-UHFFFAOYSA-N
MW317.41 g/mol
LogP1.16
Rot. Bonds6

About 2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]butanoic acid

2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]butanoic acid (PubChem CID 58719976) has the molecular formula C14H23NO5S and a molecular weight of 317.41 g/mol. Its IUPAC name is 2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]butanoic acid.

Molecular Properties

Compound Name2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]butanoic acid
PubChem CID58719976
Molecular FormulaC14H23NO5S
Molecular Weight317.41 g/mol
Exact Mass317.13
IUPAC Name2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]butanoic acid
SMILESCCC(NS(=O)(=O)CC12CCC(CC1=O)C2(C)C)C(=O)O
InChIInChI=1S/C14H23NO5S/c1-4-10(12(17)18)15-21(19,20)8-14-6-5-9(7-11(14)16)13(14,2)3/h9-10,15H,4-8H2,1-3H3,(H,17,18)
InChIKeyXDIJCFNZYFHFRY-UHFFFAOYSA-N
XLogP1.16
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]butanoic acid?
The IUPAC name of 2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]butanoic acid (CID 58719976) is 2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]butanoic acid.
What is the SMILES notation for 2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]butanoic acid?
The canonical SMILES for 2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]butanoic acid is CCC(NS(=O)(=O)CC12CCC(CC1=O)C2(C)C)C(=O)O.
What is the InChIKey of 2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]butanoic acid?
The InChIKey is XDIJCFNZYFHFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO5S/c1-4-10(12(17)18)15-21(19,20)8-14-6-5-9(7-11(14)16)13(14,2)3/h9-10,15H,4-8H2,1-3H3,(H,17,18).
What are the key properties of 2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]butanoic acid?
2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]butanoic acid has a molecular weight of 317.41 g/mol, XLogP of 1.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]butanoic acid is sourced from PubChem (CID 58719976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).